#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:12:35 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/83/7128365.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128365
loop_
_publ_author_name
'Chen, Weixing'
'Liu, Li'
'Zhao, Yanxia'
'Xue, Yujie'
'Xu, Wenhua'
'Li, Nan'
'Wu, Biao'
'Yang, Xiao-Juan'
_publ_section_title
;
 Organometallo-macrocycle assembled through dialumane-mediated C-H
 activation of pyridines.
;
_journal_issue                   51
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6268
_journal_page_last               6271
_journal_paper_doi               10.1039/d1cc00318f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C198 H264 Al6 N18'
_chemical_formula_sum            'C198 H264 Al6 N18'
_chemical_formula_weight         3058.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-06-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-03 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                110.622(3)
_cell_angle_beta                 112.963(3)
_cell_angle_gamma                90.689(3)
_cell_formula_units_Z            1
_cell_length_a                   17.0990(17)
_cell_length_b                   18.593(2)
_cell_length_c                   21.710(2)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.38
_cell_volume                     5857.8(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.08
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_av_unetI/netI     0.1316
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.424
_diffrn_reflns_theta_min         2.377
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1343 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.7884.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         21315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10198
_reflns_number_total             21315
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00318f2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128365--7128369.cif.
;
_cod_original_cell_volume        5857.9(10)
_cod_database_code               7128365
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.986
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C39(H39), C42(H42), C51(H51),
 C54(H54), C67(H67), C70(H70), C79(H79), C82(H82)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C35(H35), C36(H36),
 C37(H37), C47(H47), C48(H48), C49(H49), C63(H63), C64(H64), C65(H65), C75(H75),
  C76(H76), C77(H77), C85(H85), C86(H86), C88(H88), C89(H89), C90(H90),
 C91(H91), C93(H93), C94(H94), C95(H95), C96(H96), C98(H98), C99(H99)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C),
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.29070(8) 0.24439(7) 0.61139(7) 0.0386(3) Uani 1 1 d . . . . .
Al2 Al 0.29583(8) 0.13816(7) 0.27950(7) 0.0374(3) Uani 1 1 d . . . . .
Al3 Al 0.71453(8) 0.25329(7) 0.81204(7) 0.0366(3) Uani 1 1 d . . . . .
C1 C 0.1304(3) 0.2171(2) 0.5907(2) 0.0433(11) Uani 1 1 d . . . . .
C2 C 0.1479(3) 0.2936(2) 0.6101(2) 0.0481(12) Uani 1 1 d . . . . .
C3 C 0.0416(3) 0.1710(3) 0.5635(3) 0.0554(13) Uani 1 1 d . . . . .
H3A H 0.0036 0.2067 0.5763 0.083 Uiso 1 1 calc GR . . . .
H3B H 0.0461 0.1329 0.5860 0.083 Uiso 1 1 calc GR . . . .
H3C H 0.0177 0.1436 0.5106 0.083 Uiso 1 1 calc GR . . . .
C4 C 0.0843(3) 0.3493(3) 0.6058(3) 0.0684(16) Uani 1 1 d . . . . .
H4A H 0.0840 0.3722 0.5714 0.103 Uiso 1 1 calc GR . . . .
H4B H 0.1012 0.3909 0.6538 0.103 Uiso 1 1 calc GR . . . .
H4C H 0.0266 0.3210 0.5894 0.103 Uiso 1 1 calc GR . . . .
C5 C 0.1941(2) 0.0965(2) 0.5904(3) 0.0415(11) Uani 1 1 d . . . . .
C6 C 0.2216(3) 0.0838(3) 0.6548(3) 0.0450(11) Uani 1 1 d . . . . .
C7 C 0.2190(3) 0.0069(3) 0.6514(3) 0.0554(13) Uani 1 1 d . . . . .
H7 H 0.2382 -0.0025 0.6948 0.066 Uiso 1 1 calc R . . . .
C8 C 0.1888(3) -0.0552(3) 0.5851(3) 0.0573(13) Uani 1 1 d . . . . .
H8 H 0.1872 -0.1071 0.5831 0.069 Uiso 1 1 calc R . . . .
C9 C 0.1611(3) -0.0423(3) 0.5222(3) 0.0512(12) Uani 1 1 d . . . . .
H9 H 0.1409 -0.0856 0.4770 0.061 Uiso 1 1 calc R . . . .
C10 C 0.1619(3) 0.0336(2) 0.5229(3) 0.0421(11) Uani 1 1 d . . . . .
C11 C 0.2517(3) 0.1501(3) 0.7287(2) 0.0505(12) Uani 1 1 d . . . . .
H11 H 0.2720 0.1980 0.7244 0.061 Uiso 1 1 calc R . . . .
C12 C 0.3255(3) 0.1377(3) 0.7895(3) 0.0676(15) Uani 1 1 d . . . . .
H12A H 0.3068 0.0922 0.7964 0.101 Uiso 1 1 calc GR . . . .
H12B H 0.3427 0.1840 0.8345 0.101 Uiso 1 1 calc GR . . . .
H12C H 0.3746 0.1288 0.7768 0.101 Uiso 1 1 calc GR . . . .
C13 C 0.1751(3) 0.1658(3) 0.7492(3) 0.0798(17) Uani 1 1 d . . . . .
H13A H 0.1287 0.1766 0.7112 0.120 Uiso 1 1 calc GR . . . .
H13B H 0.1939 0.2109 0.7954 0.120 Uiso 1 1 calc GR . . . .
H13C H 0.1538 0.1199 0.7542 0.120 Uiso 1 1 calc GR . . . .
C14 C 0.1305(3) 0.0438(3) 0.4523(2) 0.0488(12) Uani 1 1 d . . . . .
H14 H 0.1296 0.1006 0.4630 0.059 Uiso 1 1 calc R . . . .
C15 C 0.0381(3) -0.0011(3) 0.3991(3) 0.0615(14) Uani 1 1 d . . . . .
H15A H 0.0380 -0.0573 0.3847 0.092 Uiso 1 1 calc GR . . . .
H15B H 0.0186 0.0117 0.3559 0.092 Uiso 1 1 calc GR . . . .
H15C H -0.0009 0.0140 0.4229 0.092 Uiso 1 1 calc GR . . . .
C16 C 0.1908(3) 0.0186(3) 0.4143(3) 0.0637(14) Uani 1 1 d . . . . .
H16A H 0.2488 0.0493 0.4462 0.095 Uiso 1 1 calc GR . . . .
H16B H 0.1689 0.0274 0.3691 0.095 Uiso 1 1 calc GR . . . .
H16C H 0.1932 -0.0369 0.4034 0.095 Uiso 1 1 calc GR . . . .
C17 C 0.2671(3) 0.4066(2) 0.6775(3) 0.0444(11) Uani 1 1 d . . . . .
C18 C 0.2913(3) 0.4597(3) 0.6522(3) 0.0510(12) Uani 1 1 d . . . . .
C19 C 0.3223(3) 0.5378(3) 0.6991(3) 0.0688(15) Uani 1 1 d . . . . .
H19 H 0.3395 0.5739 0.6830 0.083 Uiso 1 1 calc R . . . .
C20 C 0.3281(4) 0.5631(3) 0.7691(3) 0.0832(18) Uani 1 1 d . . . . .
H20 H 0.3482 0.6166 0.8003 0.100 Uiso 1 1 calc R . . . .
C21 C 0.3051(4) 0.5111(3) 0.7934(3) 0.0735(16) Uani 1 1 d . . . . .
H21 H 0.3098 0.5292 0.8416 0.088 Uiso 1 1 calc R . . . .
C22 C 0.2751(3) 0.4329(3) 0.7491(3) 0.0527(12) Uani 1 1 d . . . . .
C23 C 0.2829(3) 0.4341(3) 0.5755(3) 0.0580(13) Uani 1 1 d . . . . .
H23 H 0.2389 0.3852 0.5452 0.070 Uiso 1 1 calc R . . . .
C24 C 0.2537(5) 0.4938(3) 0.5419(3) 0.104(2) Uani 1 1 d . . . . .
H24A H 0.1984 0.5056 0.5429 0.156 Uiso 1 1 calc GR . . . .
H24B H 0.2469 0.4726 0.4915 0.156 Uiso 1 1 calc GR . . . .
H24C H 0.2969 0.5417 0.5696 0.156 Uiso 1 1 calc GR . . . .
C25 C 0.3698(3) 0.4145(3) 0.5727(3) 0.0823(18) Uani 1 1 d . . . . .
H25A H 0.4129 0.4624 0.5987 0.123 Uiso 1 1 calc GR . . . .
H25B H 0.3616 0.3916 0.5220 0.123 Uiso 1 1 calc GR . . . .
H25C H 0.3896 0.3772 0.5956 0.123 Uiso 1 1 calc GR . . . .
C26 C 0.2569(3) 0.3777(3) 0.7809(3) 0.0583(13) Uani 1 1 d . . . . .
H26 H 0.2304 0.3254 0.7405 0.070 Uiso 1 1 calc R . . . .
C27 C 0.3403(3) 0.3687(3) 0.8366(3) 0.0691(15) Uani 1 1 d . . . . .
H27A H 0.3790 0.3489 0.8135 0.104 Uiso 1 1 calc GR . . . .
H27B H 0.3271 0.3319 0.8557 0.104 Uiso 1 1 calc GR . . . .
H27C H 0.3683 0.4195 0.8765 0.104 Uiso 1 1 calc GR . . . .
C28 C 0.1940(4) 0.4024(4) 0.8165(4) 0.102(2) Uani 1 1 d . . . . .
H28A H 0.2203 0.4519 0.8585 0.154 Uiso 1 1 calc GR . . . .
H28B H 0.1814 0.3621 0.8323 0.154 Uiso 1 1 calc GR . . . .
H28C H 0.1404 0.4088 0.7812 0.154 Uiso 1 1 calc GR . . . .
C29 C 0.2519(3) 0.1780(2) 0.1680(2) 0.0443(11) Uani 1 1 d . . . . .
C30 C 0.3401(3) 0.1837(2) 0.1941(2) 0.0441(11) Uani 1 1 d . . . . .
C31 C 0.1946(3) 0.1817(3) 0.0964(2) 0.0599(13) Uani 1 1 d . . . . .
H31A H 0.2302 0.2004 0.0772 0.090 Uiso 1 1 calc GR . . . .
H31B H 0.1545 0.2176 0.1034 0.090 Uiso 1 1 calc GR . . . .
H31C H 0.1620 0.1296 0.0621 0.090 Uiso 1 1 calc GR . . . .
C32 C 0.3940(3) 0.1959(3) 0.1568(3) 0.0604(14) Uani 1 1 d . . . . .
H32A H 0.4045 0.1454 0.1295 0.091 Uiso 1 1 calc GR . . . .
H32B H 0.4492 0.2294 0.1932 0.091 Uiso 1 1 calc GR . . . .
H32C H 0.3635 0.2209 0.1235 0.091 Uiso 1 1 calc GR . . . .
C33 C 0.1351(3) 0.1869(2) 0.2088(2) 0.0428(11) Uani 1 1 d . . . . .
C34 C 0.1342(3) 0.2669(2) 0.2391(2) 0.0438(11) Uani 1 1 d . . . . .
C35 C 0.0587(3) 0.2912(3) 0.2446(3) 0.0580(13) Uani 1 1 d . . . . .
H35 H 0.0575 0.3453 0.2649 0.070 Uiso 1 1 calc R . . . .
C36 C -0.0139(3) 0.2373(3) 0.2210(3) 0.0620(14) Uani 1 1 d . . . . .
H36 H -0.0639 0.2543 0.2262 0.074 Uiso 1 1 calc R . . . .
C37 C -0.0130(3) 0.1585(3) 0.1896(3) 0.0591(13) Uani 1 1 d . . . . .
H37 H -0.0630 0.1217 0.1731 0.071 Uiso 1 1 calc R . . . .
C38 C 0.0602(3) 0.1317(2) 0.1817(3) 0.0507(12) Uani 1 1 d . . . . .
C39 C 0.2129(3) 0.3288(2) 0.2688(3) 0.0514(12) Uani 1 1 d . . . . .
H39 H 0.2619 0.3015 0.2650 0.062 Uiso 1 1 calc R . . . .
C40 C 0.2393(3) 0.3802(3) 0.3488(3) 0.0617(14) Uani 1 1 d . . . . .
H40A H 0.1926 0.4084 0.3538 0.093 Uiso 1 1 calc GR . . . .
H40B H 0.2917 0.4176 0.3668 0.093 Uiso 1 1 calc GR . . . .
H40C H 0.2504 0.3473 0.3770 0.093 Uiso 1 1 calc GR . . . .
C41 C 0.1979(3) 0.3793(3) 0.2247(3) 0.0685(15) Uani 1 1 d . . . . .
H41A H 0.1783 0.3459 0.1733 0.103 Uiso 1 1 calc GR . . . .
H41B H 0.2518 0.4140 0.2413 0.103 Uiso 1 1 calc GR . . . .
H41C H 0.1538 0.4105 0.2312 0.103 Uiso 1 1 calc GR . . . .
C42 C 0.0579(3) 0.0453(3) 0.1477(3) 0.0679(16) Uani 1 1 d . . . . .
H42 H 0.1085 0.0382 0.1352 0.082 Uiso 1 1 calc R . . . .
C43 C -0.0234(4) 0.0038(4) 0.0773(4) 0.132(3) Uani 1 1 d . . . . .
H43A H -0.0736 0.0032 0.0886 0.198 Uiso 1 1 calc GR . . . .
H43B H -0.0170 -0.0499 0.0534 0.198 Uiso 1 1 calc GR . . . .
H43C H -0.0317 0.0317 0.0450 0.198 Uiso 1 1 calc GR . . . .
C44 C 0.0682(4) 0.0076(3) 0.2012(4) 0.101(2) Uani 1 1 d . . . . .
H44A H 0.1181 0.0370 0.2470 0.151 Uiso 1 1 calc GR . . . .
H44B H 0.0770 -0.0463 0.1813 0.151 Uiso 1 1 calc GR . . . .
H44C H 0.0161 0.0075 0.2099 0.151 Uiso 1 1 calc GR . . . .
C45 C 0.4722(3) 0.1917(2) 0.3019(2) 0.0438(11) Uani 1 1 d . . . . .
C46 C 0.5076(3) 0.2651(2) 0.3572(2) 0.0469(11) Uani 1 1 d . . . . .
C47 C 0.5974(3) 0.2829(3) 0.4017(3) 0.0660(15) Uani 1 1 d . . . . .
H47 H 0.6222 0.3328 0.4399 0.079 Uiso 1 1 calc R . . . .
C48 C 0.6489(3) 0.2279(3) 0.3900(3) 0.0744(17) Uani 1 1 d . . . . .
H48 H 0.7089 0.2399 0.4206 0.089 Uiso 1 1 calc R . . . .
C49 C 0.6147(3) 0.1565(3) 0.3348(3) 0.0661(15) Uani 1 1 d . . . . .
H49 H 0.6516 0.1199 0.3270 0.079 Uiso 1 1 calc R . . . .
C50 C 0.5261(3) 0.1356(2) 0.2894(3) 0.0503(12) Uani 1 1 d . . . . .
C51 C 0.4541(3) 0.3287(2) 0.3692(2) 0.0501(12) Uani 1 1 d . . . . .
H51 H 0.3943 0.3023 0.3536 0.060 Uiso 1 1 calc R . . . .
C52 C 0.4856(3) 0.3841(3) 0.4483(3) 0.0675(15) Uani 1 1 d . . . . .
H52A H 0.4899 0.3540 0.4782 0.101 Uiso 1 1 calc GR . . . .
H52B H 0.4447 0.4199 0.4531 0.101 Uiso 1 1 calc GR . . . .
H52C H 0.5424 0.4141 0.4646 0.101 Uiso 1 1 calc GR . . . .
C53 C 0.4479(3) 0.3741(3) 0.3218(3) 0.0687(15) Uani 1 1 d . . . . .
H53A H 0.5060 0.3942 0.3303 0.103 Uiso 1 1 calc GR . . . .
H53B H 0.4177 0.4178 0.3339 0.103 Uiso 1 1 calc GR . . . .
H53C H 0.4159 0.3396 0.2706 0.103 Uiso 1 1 calc GR . . . .
C54 C 0.4907(3) 0.0562(2) 0.2276(3) 0.0563(13) Uani 1 1 d . . . . .
H54 H 0.4282 0.0544 0.1986 0.068 Uiso 1 1 calc R . . . .
C55 C 0.4981(3) -0.0074(3) 0.2577(3) 0.0736(16) Uani 1 1 d . . . . .
H55A H 0.5587 -0.0045 0.2891 0.110 Uiso 1 1 calc GR . . . .
H55B H 0.4766 -0.0587 0.2175 0.110 Uiso 1 1 calc GR . . . .
H55C H 0.4638 -0.0001 0.2859 0.110 Uiso 1 1 calc GR . . . .
C56 C 0.5363(4) 0.0410(3) 0.1770(3) 0.0779(17) Uani 1 1 d . . . . .
H56A H 0.5314 0.0823 0.1582 0.117 Uiso 1 1 calc GR . . . .
H56B H 0.5094 -0.0096 0.1364 0.117 Uiso 1 1 calc GR . . . .
H56C H 0.5974 0.0404 0.2039 0.117 Uiso 1 1 calc GR . . . .
C57 C 0.7974(3) 0.3927(2) 0.9085(3) 0.0475(12) Uani 1 1 d . . . . .
C58 C 0.8051(3) 0.3882(2) 0.8487(2) 0.0415(11) Uani 1 1 d . . . . .
C59 C 0.8200(3) 0.4648(3) 0.9771(3) 0.0635(14) Uani 1 1 d . . . . .
H59A H 0.8584 0.5054 0.9783 0.095 Uiso 1 1 calc GR . . . .
H59B H 0.8492 0.4516 1.0196 0.095 Uiso 1 1 calc GR . . . .
H59C H 0.7672 0.4841 0.9780 0.095 Uiso 1 1 calc GR . . . .
C60 C 0.8408(3) 0.4556(2) 0.8388(3) 0.0599(14) Uani 1 1 d . . . . .
H60A H 0.7936 0.4721 0.8062 0.090 Uiso 1 1 calc GR . . . .
H60B H 0.8821 0.4394 0.8177 0.090 Uiso 1 1 calc GR . . . .
H60C H 0.8699 0.4991 0.8859 0.090 Uiso 1 1 calc GR . . . .
C61 C 0.7969(3) 0.2971(2) 0.7308(3) 0.0437(11) Uani 1 1 d . . . . .
C62 C 0.7469(3) 0.3047(2) 0.6661(3) 0.0435(11) Uani 1 1 d . . . . .
C63 C 0.7699(3) 0.2788(3) 0.6075(3) 0.0617(14) Uani 1 1 d . . . . .
H63 H 0.7332 0.2811 0.5625 0.074 Uiso 1 1 calc R . . . .
C64 C 0.8461(4) 0.2497(3) 0.6152(3) 0.0676(15) Uani 1 1 d . . . . .
H64 H 0.8626 0.2332 0.5760 0.081 Uiso 1 1 calc R . . . .
C65 C 0.8967(3) 0.2452(3) 0.6792(3) 0.0662(15) Uani 1 1 d . . . . .
H65 H 0.9488 0.2255 0.6836 0.079 Uiso 1 1 calc R . . . .
C66 C 0.8769(3) 0.2676(2) 0.7387(3) 0.0513(12) Uani 1 1 d . . . . .
C67 C 0.9341(3) 0.2615(3) 0.8086(3) 0.0647(15) Uani 1 1 d . . . . .
H67 H 0.8994 0.2656 0.8372 0.078 Uiso 1 1 calc R . . . .
C68 C 0.9666(4) 0.1849(3) 0.7984(4) 0.111(3) Uani 1 1 d . . . . .
H68A H 0.9180 0.1417 0.7661 0.167 Uiso 1 1 calc GR . . . .
H68B H 0.9952 0.1807 0.8456 0.167 Uiso 1 1 calc GR . . . .
H68C H 1.0079 0.1826 0.7769 0.167 Uiso 1 1 calc GR . . . .
C69 C 1.0110(5) 0.3270(4) 0.8536(4) 0.130(3) Uani 1 1 d . . . . .
H69A H 1.0480 0.3228 0.8281 0.195 Uiso 1 1 calc GR . . . .
H69B H 1.0437 0.3234 0.9006 0.195 Uiso 1 1 calc GR . . . .
H69C H 0.9910 0.3773 0.8615 0.195 Uiso 1 1 calc GR . . . .
C70 C 0.6662(3) 0.3421(3) 0.6562(3) 0.0502(12) Uani 1 1 d . . . . .
H70 H 0.6617 0.3614 0.7038 0.060 Uiso 1 1 calc R . . . .
C71 C 0.5838(3) 0.2827(3) 0.5994(3) 0.0675(15) Uani 1 1 d . . . . .
H71A H 0.5867 0.2624 0.5523 0.101 Uiso 1 1 calc GR . . . .
H71B H 0.5333 0.3083 0.5954 0.101 Uiso 1 1 calc GR . . . .
H71C H 0.5790 0.2395 0.6145 0.101 Uiso 1 1 calc GR . . . .
C72 C 0.6711(3) 0.4116(3) 0.6357(3) 0.0648(14) Uani 1 1 d . . . . .
H72A H 0.7249 0.4481 0.6708 0.097 Uiso 1 1 calc GR . . . .
H72B H 0.6219 0.4379 0.6361 0.097 Uiso 1 1 calc GR . . . .
H72C H 0.6698 0.3936 0.5871 0.097 Uiso 1 1 calc GR . . . .
C73 C 0.7638(3) 0.3137(2) 0.9696(2) 0.0450(11) Uani 1 1 d . . . . .
C74 C 0.6943(3) 0.3233(3) 0.9909(3) 0.0536(12) Uani 1 1 d . . . . .
C75 C 0.7047(4) 0.3144(3) 1.0540(3) 0.0711(15) Uani 1 1 d . . . . .
H75 H 0.6589 0.3216 1.0688 0.085 Uiso 1 1 calc R . . . .
C76 C 0.7788(4) 0.2955(3) 1.0964(3) 0.0804(17) Uani 1 1 d . . . . .
H76 H 0.7835 0.2886 1.1390 0.096 Uiso 1 1 calc R . . . .
C77 C 0.8465(4) 0.2868(3) 1.0751(3) 0.0714(15) Uani 1 1 d . . . . .
H77 H 0.8985 0.2751 1.1043 0.086 Uiso 1 1 calc R . . . .
C78 C 0.8396(3) 0.2949(3) 1.0130(3) 0.0539(12) Uani 1 1 d . . . . .
C79 C 0.6104(3) 0.3417(3) 0.9444(3) 0.0604(14) Uani 1 1 d . . . . .
H79 H 0.6199 0.3532 0.9059 0.072 Uiso 1 1 calc R . . . .
C80 C 0.5837(4) 0.4141(3) 0.9880(3) 0.098(2) Uani 1 1 d . . . . .
H80A H 0.5735 0.4045 1.0260 0.147 Uiso 1 1 calc GR . . . .
H80B H 0.5309 0.4248 0.9555 0.147 Uiso 1 1 calc GR . . . .
H80C H 0.6300 0.4592 1.0104 0.147 Uiso 1 1 calc GR . . . .
C81 C 0.5393(3) 0.2703(3) 0.9064(3) 0.0861(19) Uani 1 1 d . . . . .
H81A H 0.5583 0.2254 0.8790 0.129 Uiso 1 1 calc GR . . . .
H81B H 0.4870 0.2808 0.8731 0.129 Uiso 1 1 calc GR . . . .
H81C H 0.5270 0.2587 0.9427 0.129 Uiso 1 1 calc GR . . . .
C82 C 0.9158(3) 0.2839(3) 0.9924(3) 0.0696(15) Uani 1 1 d . . . . .
H82 H 0.8963 0.2829 0.9422 0.084 Uiso 1 1 calc R . . . .
C83 C 0.9457(4) 0.2065(3) 0.9917(4) 0.106(2) Uani 1 1 d . . . . .
H83A H 0.9679 0.2071 1.0409 0.159 Uiso 1 1 calc GR . . . .
H83B H 0.9914 0.1994 0.9746 0.159 Uiso 1 1 calc GR . . . .
H83C H 0.8970 0.1635 0.9592 0.159 Uiso 1 1 calc GR . . . .
C84 C 0.9908(3) 0.3515(4) 1.0431(4) 0.103(2) Uani 1 1 d . . . . .
H84A H 0.9715 0.4006 1.0418 0.154 Uiso 1 1 calc GR . . . .
H84B H 1.0377 0.3439 1.0274 0.154 Uiso 1 1 calc GR . . . .
H84C H 1.0115 0.3535 1.0927 0.154 Uiso 1 1 calc GR . . . .
C85 C 0.2304(3) 0.2210(2) 0.4606(2) 0.0420(11) Uani 1 1 d . . . . .
H85 H 0.1813 0.2380 0.4677 0.050 Uiso 1 1 calc R . . . .
C86 C 0.2268(3) 0.1992(2) 0.3922(2) 0.0408(11) Uani 1 1 d . . . . .
H86 H 0.1753 0.1998 0.3539 0.049 Uiso 1 1 calc R . . . .
C87 C 0.2994(3) 0.1754(2) 0.3773(2) 0.0377(10) Uani 1 1 d . . . . .
C88 C 0.3696(3) 0.1778(2) 0.4388(2) 0.0426(11) Uani 1 1 d . . . . .
H88 H 0.4209 0.1639 0.4341 0.051 Uiso 1 1 calc R . . . .
C89 C 0.3694(3) 0.1988(2) 0.5057(2) 0.0451(11) Uani 1 1 d . . . . .
H89 H 0.4201 0.1989 0.5450 0.054 Uiso 1 1 calc R . . . .
C90 C 0.5591(3) 0.3157(2) 0.7606(2) 0.0419(11) Uani 1 1 d . . . . .
H90 H 0.5985 0.3636 0.7898 0.050 Uiso 1 1 calc R . . . .
C91 C 0.4725(3) 0.3168(2) 0.7206(2) 0.0404(11) Uani 1 1 d . . . . .
H91 H 0.4543 0.3655 0.7237 0.048 Uiso 1 1 calc R . . . .
C92 C 0.4122(3) 0.2481(2) 0.6764(2) 0.0387(10) Uani 1 1 d . . . . .
C93 C 0.4441(3) 0.1792(2) 0.6783(2) 0.0448(11) Uani 1 1 d . . . . .
H93 H 0.4060 0.1305 0.6514 0.054 Uiso 1 1 calc R . . . .
C94 C 0.5306(3) 0.1815(2) 0.7189(2) 0.0436(11) Uani 1 1 d . . . . .
H94 H 0.5500 0.1337 0.7186 0.052 Uiso 1 1 calc R . . . .
C95 C 0.2753(3) -0.0228(2) 0.1864(2) 0.0415(11) Uani 1 1 d . . . . .
H95 H 0.2685 0.0000 0.1521 0.050 Uiso 1 1 calc R . . . .
C96 C 0.2723(3) -0.1024(2) 0.1649(2) 0.0416(11) Uani 1 1 d . . . . .
H96 H 0.2648 -0.1324 0.1168 0.050 Uiso 1 1 calc R . . . .
C97 C 0.2800(2) -0.1405(2) 0.2119(2) 0.0366(10) Uani 1 1 d . . . . .
C98 C 0.2898(3) -0.0909(2) 0.2813(2) 0.0430(11) Uani 1 1 d . . . . .
H98 H 0.2938 -0.1123 0.3160 0.052 Uiso 1 1 calc R . . . .
C99 C 0.2938(3) -0.0111(2) 0.2999(2) 0.0402(10) Uani 1 1 d . . . . .
H99 H 0.3014 0.0205 0.3478 0.048 Uiso 1 1 calc R . . . .
N1 N 0.2009(2) 0.17526(18) 0.59339(19) 0.0405(9) Uani 1 1 d . . . . .
N2 N 0.2360(2) 0.32674(18) 0.62982(19) 0.0444(9) Uani 1 1 d . . . . .
N3 N 0.2136(2) 0.15919(18) 0.20876(18) 0.0401(9) Uani 1 1 d . . . . .
N4 N 0.3801(2) 0.17027(18) 0.25980(18) 0.0382(8) Uani 1 1 d . . . . .
N5 N 0.7538(2) 0.32161(19) 0.90417(18) 0.0405(9) Uani 1 1 d . . . . .
N6 N 0.7703(2) 0.31546(18) 0.78837(18) 0.0362(8) Uani 1 1 d . . . . .
N7 N 0.2985(2) 0.22001(18) 0.51827(18) 0.0396(9) Uani 1 1 d . . . . .
N8 N 0.5879(2) 0.24786(18) 0.75856(18) 0.0367(8) Uani 1 1 d . . . . .
N9 N 0.2874(2) 0.02380(18) 0.25406(18) 0.0363(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 C92 123.39(17) . . ?
N1 Al1 N7 106.37(16) . . ?
N2 Al1 C92 121.71(17) . . ?
N2 Al1 N1 93.23(15) . . ?
N2 Al1 N7 110.38(16) . . ?
N7 Al1 C92 101.14(16) . . ?
C87 Al2 N9 101.73(16) . . ?
N3 Al2 C87 120.28(17) . . ?
N3 Al2 N4 92.18(16) . . ?
N3 Al2 N9 110.95(15) . . ?
N4 Al2 C87 123.29(17) . . ?
N4 Al2 N9 108.19(15) . . ?
C97 Al3 N8 100.34(15) 2_656 . ?
N5 Al3 C97 121.32(18) . 2_656 ?
N5 Al3 N6 92.42(16) . . ?
N5 Al3 N8 111.06(15) . . ?
N6 Al3 C97 123.78(16) . 2_656 ?
N6 Al3 N8 107.70(15) . . ?
C2 C1 C3 124.9(4) . . ?
C2 C1 N1 116.8(4) . . ?
N1 C1 C3 118.3(4) . . ?
C1 C2 C4 127.1(4) . . ?
C1 C2 N2 116.9(3) . . ?
N2 C2 C4 115.6(4) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 120.8(4) . . ?
C6 C5 N1 119.7(4) . . ?
C10 C5 N1 119.5(4) . . ?
C5 C6 C7 119.2(4) . . ?
C5 C6 C11 122.4(4) . . ?
C7 C6 C11 118.4(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(5) . . ?
C10 C9 H9 119.2 . . ?
C5 C10 C9 118.0(4) . . ?
C5 C10 C14 123.1(4) . . ?
C9 C10 C14 118.9(4) . . ?
C6 C11 H11 107.5 . . ?
C6 C11 C12 114.8(4) . . ?
C6 C11 C13 109.8(4) . . ?
C12 C11 H11 107.5 . . ?
C12 C11 C13 109.6(4) . . ?
C13 C11 H11 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.7 . . ?
C10 C14 C15 112.9(4) . . ?
C10 C14 C16 112.0(4) . . ?
C15 C14 H14 107.7 . . ?
C16 C14 H14 107.7 . . ?
C16 C14 C15 108.7(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 119.1(4) . . ?
C22 C17 C18 119.8(4) . . ?
C22 C17 N2 121.1(4) . . ?
C17 C18 C23 121.5(4) . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 C23 119.5(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(5) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C26 122.1(4) . . ?
C21 C22 C17 119.2(5) . . ?
C21 C22 C26 118.6(5) . . ?
C18 C23 H23 107.8 . . ?
C18 C23 C24 113.6(4) . . ?
C18 C23 C25 110.3(4) . . ?
C24 C23 H23 107.8 . . ?
C24 C23 C25 109.3(5) . . ?
C25 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.7 . . ?
C22 C26 C27 110.9(4) . . ?
C22 C26 C28 113.7(4) . . ?
C27 C26 H26 107.7 . . ?
C27 C26 C28 108.8(4) . . ?
C28 C26 H26 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 124.5(4) . . ?
C30 C29 N3 116.1(4) . . ?
N3 C29 C31 119.0(4) . . ?
C29 C30 C32 125.7(4) . . ?
C29 C30 N4 114.7(4) . . ?
N4 C30 C32 119.4(4) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 120.3(4) . . ?
C34 C33 N3 120.8(4) . . ?
C38 C33 N3 118.8(4) . . ?
C33 C34 C35 119.1(4) . . ?
C33 C34 C39 122.5(4) . . ?
C35 C34 C39 118.4(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.6(5) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(5) . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C42 122.1(4) . . ?
C37 C38 C33 118.6(4) . . ?
C37 C38 C42 119.2(4) . . ?
C34 C39 H39 107.9 . . ?
C34 C39 C40 111.5(4) . . ?
C40 C39 H39 107.9 . . ?
C41 C39 C34 111.6(4) . . ?
C41 C39 H39 107.9 . . ?
C41 C39 C40 109.9(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42 107.4 . . ?
C38 C42 C43 113.1(4) . . ?
C38 C42 C44 110.8(5) . . ?
C43 C42 H42 107.4 . . ?
C44 C42 H42 107.4 . . ?
C44 C42 C43 110.6(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 120.3(4) . . ?
C46 C45 N4 120.0(4) . . ?
C50 C45 N4 119.6(4) . . ?
C45 C46 C47 119.2(4) . . ?
C45 C46 C51 122.2(4) . . ?
C47 C46 C51 118.5(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.7(5) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.5(4) . . ?
C50 C49 H49 119.3 . . ?
C45 C50 C54 121.9(4) . . ?
C49 C50 C45 118.2(4) . . ?
C49 C50 C54 119.9(4) . . ?
C46 C51 H51 107.1 . . ?
C46 C51 C52 113.7(4) . . ?
C46 C51 C53 111.1(4) . . ?
C52 C51 H51 107.1 . . ?
C53 C51 H51 107.1 . . ?
C53 C51 C52 110.5(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 108.1 . . ?
C50 C54 C55 110.0(4) . . ?
C50 C54 C56 112.2(4) . . ?
C55 C54 H54 108.1 . . ?
C55 C54 C56 110.2(4) . . ?
C56 C54 H54 108.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C59 127.3(4) . . ?
C58 C57 N5 115.7(4) . . ?
N5 C57 C59 116.6(4) . . ?
C57 C58 C60 124.8(4) . . ?
C57 C58 N6 116.6(4) . . ?
N6 C58 C60 118.4(4) . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 118.7(4) . . ?
C62 C61 N6 121.7(4) . . ?
N6 C61 C66 119.6(4) . . ?
C61 C62 C63 120.7(4) . . ?
C61 C62 C70 121.7(4) . . ?
C63 C62 C70 117.6(4) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.1(5) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.4 . . ?
C65 C64 C63 119.2(5) . . ?
C65 C64 H64 120.4 . . ?
C64 C65 H65 118.1 . . ?
C64 C65 C66 123.8(5) . . ?
C66 C65 H65 118.1 . . ?
C61 C66 C67 120.2(4) . . ?
C65 C66 C61 117.3(5) . . ?
C65 C66 C67 122.5(4) . . ?
C66 C67 H67 107.6 . . ?
C66 C67 C68 113.3(5) . . ?
C66 C67 C69 112.2(4) . . ?
C68 C67 H67 107.6 . . ?
C68 C67 C69 108.3(5) . . ?
C69 C67 H67 107.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C62 C70 H70 107.7 . . ?
C62 C70 C71 111.7(4) . . ?
C71 C70 H70 107.7 . . ?
C72 C70 C62 112.0(4) . . ?
C72 C70 H70 107.7 . . ?
C72 C70 C71 109.8(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C78 C73 C74 119.1(4) . . ?
C78 C73 N5 121.8(4) . . ?
N5 C73 C74 119.0(4) . . ?
C73 C74 C79 120.6(4) . . ?
C75 C74 C73 118.3(5) . . ?
C75 C74 C79 121.1(4) . . ?
C74 C75 H75 118.6 . . ?
C76 C75 C74 122.7(5) . . ?
C76 C75 H75 118.6 . . ?
C75 C76 H76 120.9 . . ?
C75 C76 C77 118.2(5) . . ?
C77 C76 H76 120.9 . . ?
C76 C77 H77 119.3 . . ?
C78 C77 C76 121.4(5) . . ?
C78 C77 H77 119.3 . . ?
C73 C78 C82 121.1(4) . . ?
C77 C78 C73 120.2(5) . . ?
C77 C78 C82 118.7(5) . . ?
C74 C79 H79 107.5 . . ?
C74 C79 C80 112.5(4) . . ?
C74 C79 C81 109.8(4) . . ?
C80 C79 H79 107.5 . . ?
C81 C79 H79 107.5 . . ?
C81 C79 C80 111.6(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82 107.9 . . ?
C78 C82 C83 111.6(5) . . ?
C83 C82 H82 107.9 . . ?
C84 C82 C78 111.3(5) . . ?
C84 C82 H82 107.9 . . ?
C84 C82 C83 110.1(4) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 H85 117.7 . . ?
N7 C85 H85 117.7 . . ?
N7 C85 C86 124.6(4) . . ?
C85 C86 H86 119.4 . . ?
C85 C86 C87 121.3(4) . . ?
C87 C86 H86 119.4 . . ?
C86 C87 Al2 123.0(3) . . ?
C88 C87 Al2 124.5(3) . . ?
C88 C87 C86 112.4(4) . . ?
C87 C88 H88 118.0 . . ?
C89 C88 C87 123.9(4) . . ?
C89 C88 H88 118.0 . . ?
C88 C89 H89 118.7 . . ?
C88 C89 N7 122.5(4) . . ?
N7 C89 H89 118.7 . . ?
C91 C90 H90 119.4 . . ?
N8 C90 H90 119.4 . . ?
N8 C90 C91 121.3(4) . . ?
C90 C91 H91 119.2 . . ?
C92 C91 C90 121.7(4) . . ?
C92 C91 H91 119.2 . . ?
C91 C92 Al1 123.9(3) . . ?
C91 C92 C93 115.1(4) . . ?
C93 C92 Al1 121.0(3) . . ?
C92 C93 H93 119.6 . . ?
C94 C93 C92 120.8(4) . . ?
C94 C93 H93 119.6 . . ?
C93 C94 H94 118.5 . . ?
N8 C94 C93 122.9(4) . . ?
N8 C94 H94 118.5 . . ?
C96 C95 H95 118.7 . . ?
N9 C95 H95 118.7 . . ?
N9 C95 C96 122.5(4) . . ?
C95 C96 H96 119.0 . . ?
C95 C96 C97 122.1(4) . . ?
C97 C96 H96 119.0 . . ?
C96 C97 Al3 124.7(3) . 2_656 ?
C96 C97 C98 114.2(4) . . ?
C98 C97 Al3 121.0(3) . 2_656 ?
C97 C98 H98 119.5 . . ?
C99 C98 C97 120.9(4) . . ?
C99 C98 H98 119.5 . . ?
C98 C99 H99 118.3 . . ?
N9 C99 C98 123.5(4) . . ?
N9 C99 H99 118.3 . . ?
C1 N1 Al1 106.3(3) . . ?
C1 N1 C5 120.8(3) . . ?
C5 N1 Al1 132.5(2) . . ?
C2 N2 Al1 105.7(2) . . ?
C17 N2 Al1 132.0(3) . . ?
C17 N2 C2 118.3(3) . . ?
C29 N3 Al2 108.2(3) . . ?
C29 N3 C33 119.4(3) . . ?
C33 N3 Al2 127.4(3) . . ?
C30 N4 Al2 107.9(3) . . ?
C30 N4 C45 120.3(3) . . ?
C45 N4 Al2 131.3(3) . . ?
C57 N5 Al3 107.0(3) . . ?
C73 N5 Al3 132.7(3) . . ?
C73 N5 C57 119.0(3) . . ?
C58 N6 Al3 107.5(3) . . ?
C58 N6 C61 120.3(3) . . ?
C61 N6 Al3 130.6(3) . . ?
C85 N7 Al1 120.0(3) . . ?
C85 N7 C89 115.1(4) . . ?
C89 N7 Al1 124.8(3) . . ?
C90 N8 Al3 117.6(3) . . ?
C94 N8 Al3 124.3(3) . . ?
C94 N8 C90 118.1(3) . . ?
C95 N9 Al2 118.6(3) . . ?
C99 N9 Al2 124.6(3) . . ?
C99 N9 C95 116.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C92 1.988(4) . ?
Al1 N1 1.814(3) . ?
Al1 N2 1.810(3) . ?
Al1 N7 1.969(4) . ?
Al2 C87 1.963(4) . ?
Al2 N3 1.800(4) . ?
Al2 N4 1.805(3) . ?
Al2 N9 1.988(3) . ?
Al3 C97 1.989(4) 2_656 ?
Al3 N5 1.791(4) . ?
Al3 N6 1.812(3) . ?
Al3 N8 1.999(3) . ?
C1 C2 1.326(5) . ?
C1 C3 1.517(5) . ?
C1 N1 1.436(5) . ?
C2 C4 1.509(5) . ?
C2 N2 1.456(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.398(6) . ?
C5 C10 1.403(6) . ?
C5 N1 1.444(5) . ?
C6 C7 1.404(6) . ?
C6 C11 1.517(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.404(6) . ?
C10 C14 1.497(6) . ?
C11 H11 1.0000 . ?
C11 C12 1.521(6) . ?
C11 C13 1.541(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.547(6) . ?
C14 C16 1.538(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.412(6) . ?
C17 C22 1.403(6) . ?
C17 N2 1.425(5) . ?
C18 C19 1.395(6) . ?
C18 C23 1.507(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(6) . ?
C22 C26 1.512(6) . ?
C23 H23 1.0000 . ?
C23 C24 1.523(7) . ?
C23 C25 1.552(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.525(6) . ?
C26 C28 1.542(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.376(6) . ?
C29 C31 1.507(6) . ?
C29 N3 1.414(5) . ?
C30 C32 1.505(6) . ?
C30 N4 1.435(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.402(5) . ?
C33 C38 1.412(6) . ?
C33 N3 1.442(5) . ?
C34 C35 1.408(6) . ?
C34 C39 1.522(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.402(6) . ?
C38 C42 1.506(6) . ?
C39 H39 1.0000 . ?
C39 C40 1.531(6) . ?
C39 C41 1.519(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.532(7) . ?
C42 C44 1.512(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.389(6) . ?
C45 C50 1.424(6) . ?
C45 N4 1.442(5) . ?
C46 C47 1.417(6) . ?
C46 C51 1.516(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.361(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.403(6) . ?
C50 C54 1.515(6) . ?
C51 H51 1.0000 . ?
C51 C52 1.523(6) . ?
C51 C53 1.521(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 1.0000 . ?
C54 C55 1.526(6) . ?
C54 C56 1.534(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.328(6) . ?
C57 C59 1.516(6) . ?
C57 N5 1.465(5) . ?
C58 C60 1.504(6) . ?
C58 N6 1.423(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.389(6) . ?
C61 C66 1.451(6) . ?
C61 N6 1.424(5) . ?
C62 C63 1.403(6) . ?
C62 C70 1.527(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.389(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.354(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.385(6) . ?
C66 C67 1.496(7) . ?
C67 H67 1.0000 . ?
C67 C68 1.510(7) . ?
C67 C69 1.513(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.540(6) . ?
C70 C72 1.519(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.426(6) . ?
C73 C78 1.405(6) . ?
C73 N5 1.425(5) . ?
C74 C75 1.380(7) . ?
C74 C79 1.524(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.380(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.398(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.370(6) . ?
C78 C82 1.529(6) . ?
C79 H79 1.0000 . ?
C79 C80 1.540(6) . ?
C79 C81 1.527(7) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 1.0000 . ?
C82 C83 1.530(7) . ?
C82 C84 1.523(7) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85 0.9500 . ?
C85 C86 1.369(6) . ?
C85 N7 1.343(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.438(5) . ?
C87 C88 1.390(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.365(6) . ?
C89 H89 0.9500 . ?
C89 N7 1.376(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.399(5) . ?
C90 N8 1.352(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.396(5) . ?
C92 C93 1.406(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.386(5) . ?
C94 H94 0.9500 . ?
C94 N8 1.338(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.380(5) . ?
C95 N9 1.347(5) . ?
C96 H96 0.9500 . ?
C96 C97 1.400(5) . ?
C97 Al3 1.989(4) 2_656 ?
C97 C98 1.404(5) . ?
C98 H98 0.9500 . ?
C98 C99 1.386(5) . ?
C99 H99 0.9500 . ?
C99 N9 1.340(5) . ?
